********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 20 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** cc = 0.0005 ********------ parameter change ------*********** ec = 0.0005 ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** kbroad = 0.05 ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} ********------ parameter change ------*********** fh_info = ********------ parameter change ------*********** max_lda_iterations = 10 ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 9.297453 9.297453 9.297453 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= 1 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 2 --------- Information about the current type ------------- aname= U 2+ Znuc= 92.0 Rmt= 2.45 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= 2 Position inside the unit cell, pos= [0.5, 0.5, 0.5] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 2 --------- Information about the current type ------------- aname= O 2- Znuc= 8.0 Rmt= 2.17 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [92.0, 8.0] Znucs= {1: 92} iSiginds= {0: [[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -p dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -p dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 -p dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso lapwso_1.def lapwso_2.def lapwso_3.def lapwso_4.def lapwso_5.def lapwso_6.def lapwso_7.def lapwso_8.def lapwso_9.def lapwso_10.def lapwso_11.def lapwso_12.def lapwso_13.def lapwso_14.def lapwso_15.def lapwso_16.def lapwso_17.def lapwso_18.def lapwso_19.def lapwso_20.def lapwso_21.def lapwso_22.def lapwso_23.def lapwso_24.def lapwso_25.def lapwso_26.def lapwso_27.def lapwso_28.def lapwso_29.def lapwso_30.def lapwso_31.def lapwso_32.def lapwso_33.def lapwso_34.def lapwso_35.def lapwso_36.def lapwso_37.def lapwso_38.def lapwso_39.def lapwso_40.def lapwso_41.def lapwso_42.def lapwso_43.def lapwso_44.def lapwso_45.def lapwso_46.def lapwso_47.def lapwso_48.def lapwso_49.def lapwso_50.def lapwso_51.def lapwso_52.def lapwso_53.def lapwso_54.def lapwso_55.def lapwso_56.def lapwso_57.def lapwso_58.def lapwso_59.def lapwso_60.def lapwso_61.def lapwso_62.def lapwso_63.def lapwso_64.def lapwso_65.def lapwso_66.def lapwso_67.def lapwso_68.def lapwso_69.def lapwso_70.def lapwso_71.def lapwso_72.def ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:13.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+328outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.26562972 -8.30972966 -8.22585577 -7.39294716 -7.46226143 -7.43183565 -7.33131843] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.07921983353 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 files to average over: ['sig.inp.1.1'] output: sig.inp s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.188990651714031, 9.8630057421837947, 10.4435260430788, 11.91658720470075, 11.948891719277819, 11.87696070448202, 11.759330502192819] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:12.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+344outputs (0major+1900minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.52368748 -8.57175794 -8.48250081 -7.65375813 -7.73109536 -7.69302637 -7.59153778] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.1088495919 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 files to average over: ['sig.inp.2.1'] output: sig.inp s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.177303517608101, 10.19754134433613, 10.617259439351759, 12.18506497611809, 12.11994390108735, 12.00423772408136, 11.85028203234589] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:12.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.69500275 -8.74476754 -8.65393162 -7.82118134 -7.90043975 -7.86149681 -7.75951849] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.13802714203 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 files to average over: ['sig.inp.3.1'] output: sig.inp s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.242022998257781, 10.2513984231172, 10.841333266463669, 12.40576980894798, 12.29358098744432, 12.14046106553247, 11.964208303237189] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:14.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+1900minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.84721042 -8.89484045 -8.8069628 -7.97099574 -8.0471013 -8.00954895 -7.91018018] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.15956111612 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 files to average over: ['sig.inp.4.1'] output: sig.inp s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.33189194395797, 10.288220638609079, 11.015042908824549, 12.56335462263827, 12.42984616061687, 12.25843671843298, 12.06931533435845] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:14.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+88outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.95553047 -9.00079212 -8.91616243 -8.07757379 -8.15026801 -8.11425539 -8.01759331] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.17875508328 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 files to average over: ['sig.inp.5.1'] output: sig.inp s_oo= [10.40640056308033, 10.3425910115941, 11.100903281620781, 12.65020045525308, 12.51416216172983, 12.33989073039859, 12.148196205890139] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.40640056308033, 10.3425910115941, 11.100903281620781, 12.65020045525308, 12.51416216172983, 12.33989073039859, 12.148196205890139] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.40640056308033, 10.3425910115941, 11.100903281620781, 12.65020045525308, 12.51416216172983, 12.33989073039859, 12.148196205890139] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.40640056308033, 10.3425910115941, 11.100903281620781, 12.65020045525308, 12.51416216172983, 12.33989073039859, 12.148196205890139] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.40640056308033, 10.3425910115941, 11.100903281620781, 12.65020045525308, 12.51416216172983, 12.33989073039859, 12.148196205890139] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.40640056308033, 10.3425910115941, 11.100903281620781, 12.65020045525308, 12.51416216172983, 12.33989073039859, 12.148196205890139] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.40640056308033, 10.3425910115941, 11.100903281620781, 12.65020045525308, 12.51416216172983, 12.33989073039859, 12.148196205890139] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:14.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1902minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.04428627 -9.08797803 -9.00564373 -8.16509745 -8.23581093 -8.2009134 -8.10530133] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.19050167342 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 files to average over: ['sig.inp.6.1'] output: sig.inp s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.47005418657433, 10.39643270556874, 11.15273764874547, 12.709677559553329, 12.57786069947872, 12.40575244466056, 12.21499731563107] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:13.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.10528848 -9.1483517 -9.0668451 -8.22478823 -8.29455918 -8.26026322 -8.16535787] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.19564745927 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 files to average over: ['sig.inp.7.1'] output: sig.inp s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.50323199950458, 10.421117754257709, 11.20964373784533, 12.76408431495722, 12.62541116422635, 12.4484016635878, 12.253830594055991] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:19.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1900minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.14036673 -9.18343849 -9.10196281 -8.25925769 -8.32893754 -8.29456758 -8.2001593 ] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.20047723232 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.1 files to average over: ['sig.inp.8.1'] output: sig.inp s_oo= [10.528469211999701, 10.44478821980444, 11.227378845240571, 12.786285163378359, 12.64973702662015, 12.474203881293221, 12.28059830179175] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.528469211999701, 10.44478821980444, 11.227378845240571, 12.786285163378359, 12.64973702662015, 12.474203881293221, 12.28059830179175] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.528469211999701, 10.44478821980444, 11.227378845240571, 12.786285163378359, 12.64973702662015, 12.474203881293221, 12.28059830179175] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.528469211999701, 10.44478821980444, 11.227378845240571, 12.786285163378359, 12.64973702662015, 12.474203881293221, 12.28059830179175] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.528469211999701, 10.44478821980444, 11.227378845240571, 12.786285163378359, 12.64973702662015, 12.474203881293221, 12.28059830179175] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.528469211999701, 10.44478821980444, 11.227378845240571, 12.786285163378359, 12.64973702662015, 12.474203881293221, 12.28059830179175] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.528469211999701, 10.44478821980444, 11.227378845240571, 12.786285163378359, 12.64973702662015, 12.474203881293221, 12.28059830179175] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.528469211999701, 10.44478821980444, 11.227378845240571, 12.786285163378359, 12.64973702662015, 12.474203881293221, 12.28059830179175] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:15.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.16637032 -9.20900229 -9.12825328 -8.28507162 -8.35387976 -8.31991327 -8.22593632] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.20304637449 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.1 files to average over: ['sig.inp.9.1'] output: sig.inp s_oo= [10.54458754927032, 10.4460960245778, 11.26402168376187, 12.81551488509783, 12.67485356030431, 12.49470167313422, 12.298536885403159] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.54458754927032, 10.4460960245778, 11.26402168376187, 12.81551488509783, 12.67485356030431, 12.49470167313422, 12.298536885403159] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.54458754927032, 10.4460960245778, 11.26402168376187, 12.81551488509783, 12.67485356030431, 12.49470167313422, 12.298536885403159] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.54458754927032, 10.4460960245778, 11.26402168376187, 12.81551488509783, 12.67485356030431, 12.49470167313422, 12.298536885403159] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.54458754927032, 10.4460960245778, 11.26402168376187, 12.81551488509783, 12.67485356030431, 12.49470167313422, 12.298536885403159] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.54458754927032, 10.4460960245778, 11.26402168376187, 12.81551488509783, 12.67485356030431, 12.49470167313422, 12.298536885403159] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.54458754927032, 10.4460960245778, 11.26402168376187, 12.81551488509783, 12.67485356030431, 12.49470167313422, 12.298536885403159] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:16.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+280outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.19138633 -9.23348638 -9.1535736 -8.30966427 -8.37790705 -8.34422593 -8.25058633] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.21030172894 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.1 files to average over: ['sig.inp.10.1'] output: sig.inp s_oo= [10.568158091553631, 10.493821149189101, 11.24562445078211, 12.815817131578489, 12.68454060652823, 12.51295253494645, 12.321822263112219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.568158091553631, 10.493821149189101, 11.24562445078211, 12.815817131578489, 12.68454060652823, 12.51295253494645, 12.321822263112219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.568158091553631, 10.493821149189101, 11.24562445078211, 12.815817131578489, 12.68454060652823, 12.51295253494645, 12.321822263112219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.568158091553631, 10.493821149189101, 11.24562445078211, 12.815817131578489, 12.68454060652823, 12.51295253494645, 12.321822263112219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.568158091553631, 10.493821149189101, 11.24562445078211, 12.815817131578489, 12.68454060652823, 12.51295253494645, 12.321822263112219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.568158091553631, 10.493821149189101, 11.24562445078211, 12.815817131578489, 12.68454060652823, 12.51295253494645, 12.321822263112219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.568158091553631, 10.493821149189101, 11.24562445078211, 12.815817131578489, 12.68454060652823, 12.51295253494645, 12.321822263112219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:14.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.19994529 -9.24313803 -9.16163917 -8.31762367 -8.38729272 -8.35291872 -8.25843972] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.21025578457 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.1 files to average over: ['sig.inp.11.1'] output: sig.inp s_oo= [10.567087503427629, 10.478605648571531, 11.273965731170531, 12.83619253736401, 12.697278157703909, 12.519163942972529, 12.3241095821025] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.567087503427629, 10.478605648571531, 11.273965731170531, 12.83619253736401, 12.697278157703909, 12.519163942972529, 12.3241095821025] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.567087503427629, 10.478605648571531, 11.273965731170531, 12.83619253736401, 12.697278157703909, 12.519163942972529, 12.3241095821025] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.567087503427629, 10.478605648571531, 11.273965731170531, 12.83619253736401, 12.697278157703909, 12.519163942972529, 12.3241095821025] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.567087503427629, 10.478605648571531, 11.273965731170531, 12.83619253736401, 12.697278157703909, 12.519163942972529, 12.3241095821025] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.567087503427629, 10.478605648571531, 11.273965731170531, 12.83619253736401, 12.697278157703909, 12.519163942972529, 12.3241095821025] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:14.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+296outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.22036639 -9.26248996 -9.18245201 -8.33788249 -8.40622006 -8.3726886 -8.27905865] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.21402476132 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.1 files to average over: ['sig.inp.12.1'] output: sig.inp s_oo= [10.57680888454211, 10.471396717473739, 11.309646645545371, 12.86406029256784, 12.71871911506943, 12.53582818288753, 12.33674453441219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57680888454211, 10.471396717473739, 11.309646645545371, 12.86406029256784, 12.71871911506943, 12.53582818288753, 12.33674453441219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57680888454211, 10.471396717473739, 11.309646645545371, 12.86406029256784, 12.71871911506943, 12.53582818288753, 12.33674453441219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57680888454211, 10.471396717473739, 11.309646645545371, 12.86406029256784, 12.71871911506943, 12.53582818288753, 12.33674453441219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57680888454211, 10.471396717473739, 11.309646645545371, 12.86406029256784, 12.71871911506943, 12.53582818288753, 12.33674453441219] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:16.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+368outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.22674329 -9.2684095 -9.18877592 -8.34420384 -8.41197044 -8.37868283 -8.28545405] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.21314500505 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.1 files to average over: ['sig.inp.13.1'] output: sig.inp s_oo= [10.594152377820331, 10.4991093753701, 11.288809174656651, 12.854014892453661, 12.719266144121249, 12.54414642715313, 12.35044524282247] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.594152377820331, 10.4991093753701, 11.288809174656651, 12.854014892453661, 12.719266144121249, 12.54414642715313, 12.35044524282247] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.594152377820331, 10.4991093753701, 11.288809174656651, 12.854014892453661, 12.719266144121249, 12.54414642715313, 12.35044524282247] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.594152377820331, 10.4991093753701, 11.288809174656651, 12.854014892453661, 12.719266144121249, 12.54414642715313, 12.35044524282247] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.594152377820331, 10.4991093753701, 11.288809174656651, 12.854014892453661, 12.719266144121249, 12.54414642715313, 12.35044524282247] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:14.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+416outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.22080935 -9.26287711 -9.18284892 -8.33839903 -8.40655495 -8.37298834 -8.27960529] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.21478867281 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.1 files to average over: ['sig.inp.14.1'] output: sig.inp s_oo= [10.581234643657311, 10.48628528166182, 11.29530034050928, 12.856777586301231, 12.716515964068771, 12.5370002512529, 12.34087931036529] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.581234643657311, 10.48628528166182, 11.29530034050928, 12.856777586301231, 12.716515964068771, 12.5370002512529, 12.34087931036529] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.581234643657311, 10.48628528166182, 11.29530034050928, 12.856777586301231, 12.716515964068771, 12.5370002512529, 12.34087931036529] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.581234643657311, 10.48628528166182, 11.29530034050928, 12.856777586301231, 12.716515964068771, 12.5370002512529, 12.34087931036529] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.581234643657311, 10.48628528166182, 11.29530034050928, 12.856777586301231, 12.716515964068771, 12.5370002512529, 12.34087931036529] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:15.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+440outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.21822157 -9.26021412 -9.18028876 -8.33595623 -8.40414451 -8.37062511 -8.27706959] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.20841715428 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.1 files to average over: ['sig.inp.15.1'] output: sig.inp s_oo= [10.57552535061571, 10.469687137903991, 11.304084584876909, 12.855077989724821, 12.711836285593311, 12.529697540930851, 12.33170375443232] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57552535061571, 10.469687137903991, 11.304084584876909, 12.855077989724821, 12.711836285593311, 12.529697540930851, 12.33170375443232] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57552535061571, 10.469687137903991, 11.304084584876909, 12.855077989724821, 12.711836285593311, 12.529697540930851, 12.33170375443232] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57552535061571, 10.469687137903991, 11.304084584876909, 12.855077989724821, 12.711836285593311, 12.529697540930851, 12.33170375443232] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:12.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.22112465 -9.2627261 -9.18324428 -8.33874448 -8.40640666 -8.3733303 -8.2799693 ] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.20997908815 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.1 files to average over: ['sig.inp.16.1'] output: sig.inp s_oo= [10.57722102776107, 10.482280875952799, 11.300268046563779, 12.85734056885688, 12.714635174858969, 12.53284941392258, 12.33547883669233] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57722102776107, 10.482280875952799, 11.300268046563779, 12.85734056885688, 12.714635174858969, 12.53284941392258, 12.33547883669233] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57722102776107, 10.482280875952799, 11.300268046563779, 12.85734056885688, 12.714635174858969, 12.53284941392258, 12.33547883669233] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57722102776107, 10.482280875952799, 11.300268046563779, 12.85734056885688, 12.714635174858969, 12.53284941392258, 12.33547883669233] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57722102776107, 10.482280875952799, 11.300268046563779, 12.85734056885688, 12.714635174858969, 12.53284941392258, 12.33547883669233] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.57722102776107, 10.482280875952799, 11.300268046563779, 12.85734056885688, 12.714635174858969, 12.53284941392258, 12.33547883669233] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:16.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+56outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.22942528 -9.2711419 -9.19172013 -8.34689541 -8.41458987 -8.38122302 -8.28795397] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.21023935531 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.1 files to average over: ['sig.inp.17.1'] output: sig.inp s_oo= [10.586640621279651, 10.486649719323561, 11.303195035407271, 12.86167588912449, 12.72083922120814, 12.540646654795291, 12.34415677786725] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.586640621279651, 10.486649719323561, 11.303195035407271, 12.86167588912449, 12.72083922120814, 12.540646654795291, 12.34415677786725] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.586640621279651, 10.486649719323561, 11.303195035407271, 12.86167588912449, 12.72083922120814, 12.540646654795291, 12.34415677786725] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.586640621279651, 10.486649719323561, 11.303195035407271, 12.86167588912449, 12.72083922120814, 12.540646654795291, 12.34415677786725] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:14.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+80outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.22554579 -9.26732528 -9.18756702 -8.34297806 -8.41092166 -8.37747984 -8.2842229 ] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.20900362247 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.1 files to average over: ['sig.inp.18.1'] output: sig.inp s_oo= [10.578640116393361, 10.479305369290371, 11.305086150584829, 12.86187038077369, 12.718076871247179, 12.53570951206799, 12.337949725514781] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.578640116393361, 10.479305369290371, 11.305086150584829, 12.86187038077369, 12.718076871247179, 12.53570951206799, 12.337949725514781] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.578640116393361, 10.479305369290371, 11.305086150584829, 12.86187038077369, 12.718076871247179, 12.53570951206799, 12.337949725514781] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.578640116393361, 10.479305369290371, 11.305086150584829, 12.86187038077369, 12.718076871247179, 12.53570951206799, 12.337949725514781] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:13.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+136outputs (0major+1902minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.22901986 -9.27078367 -9.19093798 -8.34648758 -8.41412775 -8.38069564 -8.28781735] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.21039045131 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.1 files to average over: ['sig.inp.19.1'] output: sig.inp s_oo= [10.589158767975229, 10.48831421347629, 11.30041917797702, 12.859716037725031, 12.72085254282562, 12.5420590912218, 12.346343660396659] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.589158767975229, 10.48831421347629, 11.30041917797702, 12.859716037725031, 12.72085254282562, 12.5420590912218, 12.346343660396659] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.589158767975229, 10.48831421347629, 11.30041917797702, 12.859716037725031, 12.72085254282562, 12.5420590912218, 12.346343660396659] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.589158767975229, 10.48831421347629, 11.30041917797702, 12.859716037725031, 12.72085254282562, 12.5420590912218, 12.346343660396659] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.589158767975229, 10.48831421347629, 11.30041917797702, 12.859716037725031, 12.72085254282562, 12.5420590912218, 12.346343660396659] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [35, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.589158767975229, 10.48831421347629, 11.30041917797702, 12.859716037725031, 12.72085254282562, 12.5420590912218, 12.346343660396659] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:15.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO, indlt=UO.dlt?, outdlt=imp.?/Delta.imp, inE=UO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.2324256 -9.27434121 -9.19459793 -8.34968827 -8.41759061 -8.38419709 -8.29084324] Edc= [ 8.7 8.7 8.7 8.7 8.7 8.7 8.7] ncorr= 2.21570542884 /home/haule/dmft_w2k/bin/sgather.py case=UO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.1 files to average over: ['sig.inp.20.1'] output: sig.inp s_oo= [10.589328978735089, 10.491164853207099, 11.30273368223158, 12.863168976717439, 12.723399240599781, 12.543956758197959, 12.348019136130519] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.589328978735089, 10.491164853207099, 11.30273368223158, 12.863168976717439, 12.723399240599781, 12.543956758197959, 12.348019136130519] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.589328978735089, 10.491164853207099, 11.30273368223158, 12.863168976717439, 12.723399240599781, 12.543956758197959, 12.348019136130519] Edc= [8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993, 8.6999999999999993] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21670 -np 100 -machinefile /tmp/31670.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO lcore mixer: /home/haule/wien_mpi_09/x -f UO mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO lapwso